Adsorption and desorption behaviors of hydroxyurea drug on delivery systems of B₁₂N₁₂ fullerene and its Al-, Si- and P-dopings from theoretical perspective

Abstract

The nano-based drug delivery system has become a promising strategy for improving the efficiency of therapy. In this work, the adsorption and desorption behaviours of hydroxyurea (HU) drug on the delivery system of B₁₂N₁₂ fullerene and its Al-, Si- and P-dopings were systematically investigated by density functional theory (DFT). We found the most stable configuration is HU drug adsorbed on B₁₂N₁₂ through the strong nucleophilic binding site (–C=O group). Then the doping effects on B₁₂N₁₂ were examined and found Al dopant dramatically improves the strength of drug-carrier interaction. The simulations in body condition show the proposed drug delivery systems of HU/B₁₂N₁₂ and HU/AlB₁₁N₁₂ can be stable in the aqueous phase but will separate in the acidic environment of tumours. We hope this comprehensive work can provide new insights for the potential application of B₁₂N₁₂ and its Al-doped derivative as vehicles of HU drug.

GRAPHICAL ABSTRACT

KEYWORDS:

• Drug delivery system
• fullerene
• hydroxyurea
• solvent effect
• protonation

Disclosure statement

No potential conflict of interest was reported by the author(s).

Additional information

Funding

This work was supported by National Natural Science Foundation of China [grant number 21903057].